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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Tuning the Type 1 Reduction Potential of Multicopper Oxidases: Uncoupling the Effects of Electrostatics and H-Bonding to Histidine Ligands

In multicopper oxidases (MCOs), the type 1 (T1) Cu accepts electrons from the substrate and transfers these to the trinuclear Cu cluster (TNC) where O 2 is reduced to H 2 O. The T1 potential in MCOs varies from 340 to 780 mV, a range not explained by the existing literature. Here, this study focused on the ~350 mV difference in potential of the T1 center in Fet3p and Trametes versicolor laccase (TvL) that have the same 2His1Cys ligand set. A range of spectroscopies performed on the oxidized and reduced T1 sites in these MCOs shows that they have equivalent geometric and electronic structures. However, the two His ligands of the T1 Cu in Fet3p are H-bonded to carboxylate residues, while in TvL they are H-bonded to noncharged groups. Electron spin echo envelope modulation spectroscopy shows that there are significant differences in the second-sphere H-bonding interactions in the two T1 centers. Redox titrations on type 2-depleted derivatives of Fet3p and its D409A and E185A variants reveal that the two carboxylates (D409 and E185) lower the T1 potential by 110 and 255–285 mV, respectively. Density functional theory calculations uncouple the effects of the charge of the carboxylates and their difference in H-bonding interactions with the His ligands on the T1 potential, indicating 90–150 mV for anionic charge and ~100 mV for a strong H-bond. Finally, this study provides an explanation for the generally low potentials of metallooxidases relative to the wide range of potentials of the organic oxidases in terms of different oxidized states of their TNCs involved in catalytic turnover.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Revealing the biexciton and trion-exciton complexes in BN encapsulated WSe 2

Strong Coulomb interactions in single-layer transition metal dichalcogenides (TMDs) result in the emergence of strongly bound excitons, trions, and biexcitons. These excitonic complexes possess the valley degree of freedom, which can be exploited for quantum optoelectronics. However, in contrast to the good understanding of the exciton and trion properties, the binding energy of the biexciton remains elusive, with theoretical calculations and experimental studies reporting discrepant results. In this work, we resolve the conflict by employing low-temperature photoluminescence spectroscopy to identify the biexciton state in BN-encapsulated single-layer WSe 2 . The biexciton state only exists in charge-neutral WSe 2 , which is realized through the control of efficient electrostatic gating. In the lightly electron-doped WSe 2 , one free electron binds to a biexciton and forms the trion–exciton complex. Improved understanding of the biexciton and trion–exciton complexes paves the way for exploiting the many-body physics in TMDs for novel optoelectronics applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electronic structure theory on modeling short-range noncovalent interactions between amino acids

While short-range noncovalent interactions (NCIs) are proving to be of importance in many chemical and biological systems, these atypical bindings happen within the so-called van der Waals envelope and pose an enormous challenge for current computational methods. We introduce SNCIAA, a database of 723 benchmark interaction energies of short-range noncovalent interactions between neutral/charged amino acids originated from protein x-ray crystal structures at the “gold standard” coupled-cluster with singles, doubles, and perturbative triples/complete basis set [CCSD(T)/CBS] level of theory with a mean absolute binding uncertainty less than 0.1 kcal/mol. Subsequently, a systematic assessment of commonly used computational methods, such as the second-order Møller−Plesset theory (MP2), density functional theory (DFT), symmetry-adapted perturbation theory (SAPT), composite electronic-structure methods, semiempirical approaches, and the physical-based potentials with machine learning (IPML) on SNCIAA is carried out. It is shown that the inclusion of dispersion corrections is essential even though these dimers are dominated by electrostatics, such as hydrogen bondings and salt bridges. Overall, MP2, ωB97M-V, and B3LYP+D4 turned out to be the most reliable methods for the description of short-range NCIs even in strongly attractive/repulsive complexes. SAPT is also recommended in describing short-range NCIs only if the δMP2 correction has been included. The good performance of IPML for dimers at close-equilibrium and long-range conditions is not transferable to the short-range. We expect that SNCIAA will assist the development/improvement/validation of computational methods, such as DFT, force-fields, and ML models, in describing NCIs across entire potential energy surfaces (short-, intermediate-, and long-range NCIs) on the same footing.

Chemistry↗
DOE OSTI2021

Microturbulence in edge of a tokamak plasma with medium density and steep temperature gradient

Gyrokinetic simulations of electrostatic micro-turbulence have been carried out for transport barriers (TBs) in tokamak plasmas. It is found that the ion temperature gradient (ITG) mode is dominant in the pedestal with medium density gradient and steep temperature gradient. The mode width shrinks with increase of the ratio of the density and temperature gradients, which is in good agreement with the analytic theory. Unstable mode with herringbone-like structure is excited in the simulation annulus. The simulation results also indicate that multiple ITG modes are induced by a high temperature gradient. Radial electric field shear decreases the mode growth rate while increases the real frequency. Lastly, the generation of the GAM and its interaction with the turbulence are also observed in the nonlinear simulation.

tokamak↗
NASA NTRS2012

Electric Propulsion Induced Secondary Mass Spectroscopy

A document highlights a means to complement remote spectroscopy while also providing in situ surface samples without a landed system. Historically, most compositional analysis of small body surfaces has been done remotely by analyzing reflection or nuclear spectra. However, neither provides direct measurement that can unambiguously constrain the global surface composition and most importantly, the nature of trace composition and second-phase impurities. Recently, missions such as Deep Space 1 and Dawn have utilized electric propulsion (EP) accelerated, high-energy collimated beam of Xe+ ions to propel deep space missions to their target bodies. The energies of the Xe+ are sufficient to cause sputtering interactions, which eject material from the top microns of a targeted surface. Using a mass spectrometer, the sputtered material can be determined. The sputtering properties of EP exhaust can be used to determine detailed surface composition of atmosphereless bodies by electric propulsion induced secondary mass spectroscopy (EPI-SMS). EPI-SMS operation has three high-level requirements: EP system, mass spectrometer, and altitude of about 10 km. Approximately 1 keV Xe+ has been studied and proven to generate high sputtering yields in metallic substrates. Using these yields, first-order calculations predict that EPI-SMS will yield high signal-to-noise at altitudes greater than 10 km with both electrostatic and Hall thrusters.

Amini, Rashied↗
NASA NTRS1987

Effect of double layers on magnetosphere-ionosphere coupling

The Earth's auroral zone contains dynamic processes occurring on scales from the length of an auroral zone field line which characterizes Alfven wave propagation to the scale of microscopic processes which occur over a few Debye lengths. These processes interact in a time-dependent fashion since the current carried by the Alfven waves can excite microscopic turbulence which can in turn provide dissipation of the Alfven wave energy. This review will first describe the dynamic aspects of auroral current structures with emphasis on consequences for models of microscopic turbulence. A number of models of microscopic turbulence will be introduced into a large-scale model of Alfven wave propagation to determine the effect of various models on the overall structure of auroral currents. In particular, the effects of a double layer electric field which scales with the plasma temperature and Debye length is compared with the effect of anomalous resistivity due to electrostatic ion cyclotron turbulence in which the electric field scales with the magnetic field strength. It is found that the double layer model is less diffusive than in the resistive model leading to the possibility of narrow, intense current structures.

Lysak, Robert L.↗
DOE OSTI2017

Multipole moments in the effective fragment potential method

In the effective fragment potential (EFP) method the Coulomb potential is represented using a set of multipole moments generated by the distributed multipole analysis (DMA) method. Misquitta, Stone, and Fazeli recently developed a basis space-iterated stockholder atom (BS-ISA) method to generate multipole moments. This study assesses the accuracy of the EFP interaction energies using sets of multipole moments generated from the BS-ISA method, and from several versions of the DMA method (such as analytic and numeric grid-based), with varying basis sets. Both methods lead to reasonable results, although using certain implementations of the DMA method can result in large errors. With respect to the CCSD(T)/CBS interaction energies, the mean unsigned error (MUE) of the EFP method for the S22 data set using BS-ISA–generated multipole moments and DMA-generated multipole moments (using a small basis set and the analytic DMA procedure) is 0.78 and 0.72 kcal/mol, respectively. Here, the MUE accuracy is on the same order as MP2 and SCS-MP2. The MUEs are lower than in a previous study benchmarking the EFP method without the EFP charge transfer term, demonstrating that the charge transfer term increases the accuracy of the EFP method. Regardless of the multipole moment method used, it is likely that much of the error is due to an insufficient short-range electrostatic term (i.e., charge penetration term), as shown by comparisons with symmetry-adapted perturbation theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Understanding flavin electronic structure and spectra

Abstract Flavins have emerged as central to electron bifurcation, signaling, and countless enzymatic reactions. In bifurcation, two electrons acquired as a pair are separated in coupled transfers wherein the energy of both is concentrated on one of the two. This enables organisms to drive demanding reactions based on abundant low‐grade chemical fuel. To enable incorporation of this and other flavin capabilities into designed materials and devices, it is essential to understand fundamental principles of flavin electronic structure that make flavins so reactive and tunable by interactions with protein. Emerging computational tools can now replicate spectra of flavins and are gaining capacity to explain reactivity at atomistic resolution, based on electronic structures. Such fundamental understanding can moreover be transferrable to other chemical systems. A variety of computational innovations have been critical in reproducing experimental properties of flavins including their electronic spectra, vibrational signatures, and nuclear magnetic resonance (NMR) chemical shifts. A computational toolbox for understanding flavin reactivity moreover must be able to treat all five oxidation and protonation states, in addition to excited states that participate in flavoprotein's light‐driven reactions. Therefore, we compare emerging hybrid strategies and their successes in replicating effects of hydrogen bonding, the surrounding dielectric, and local electrostatics. These contribute to the protein's ability to modulate flavin reactivity, so we conclude with a survey of methods for incorporating the effects of the protein residues explicitly, as well as local dynamics. Computation is poised to elucidate the factors that affect a bound flavin's ability to mediate stunningly diverse reactions, and make life possible. This article is categorized under: Structure and Mechanism > Computational Biochemistry and Biophysics Electronic Structure Theory > Combined QM/MM Methods Theoretical and Physical Chemistry > Spectroscopy

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Quantum Chemical Simulations of CO 2 and N 2 Capture in Reline, a Prototypical Deep Eutectic Solvent

Deep eutectic solvents such as reline are an emerging class of low-cost, environmentally friendly solvents with tunable properties that are potentially applicable for the capture and separation of CO 2 . Experimental measurements showed that a reline-based membrane contactor can capture and separate CO 2 via physisorption through a dissolution process with 96.7% purity from a mixed gas containing CO 2 and N 2 (50:50% molar ratio). Here, we examine the nature of the interaction of CO 2 and N 2 with reline employing quantum chemical methods. We focus on explaining the mechanism by which CO 2 and N 2 bind to reline and the reason for the high selectivity for absorption of CO 2 compared to N 2 . We analyze the dynamics, energetics, and binding motifs for CO 2 and N 2 in reline employing density functional theory, density functional tight binding, and ab initio molecular dynamics. We also investigate the effect of reline on the vibrational spectra of CO 2 and reline. Our simulations indicate that the selective capture of CO 2 from the mixture of CO 2 and N 2 is due to the interplay between attractive electrostatic and charge polarization forces with opposing entropic effects, which shift the energetic balance and make the N 2 absorption unfavorable in reline.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Thermal Transitions in Perfluorosulfonated Ionomer Thin-Films

Thin perfluorosulfonated ion-conducting polymers (PFSI ionomers) in energy-conversion devices have limitations in functionality attributed to confinement-driven and surface-dependent interactions. This study highlights the effects of confinement and interface-dependent interactions of PFSI thin-films by exploring thin-film thermal transition temperature (T T ). Change in T T in polymers is an indicator for chain relaxation and mobility with implications on properties like gas transport. Here, this work demonstrates an increase in T T with decreasing PFSI film thickness in acid (H + ) form (from 70 to 130 °C for 400 to 10 nm, respectively). In metal cation (M + ) exchanged PFSI, T T remained constant with thickness. Results point to an interplay between increased chain mobility at the free surface and hindered motion near the rigid substrate interface, which is amplified upon further confinement. This balance is additionally impacted by ionomer intermolecular forces, as strong electrostatic networks within the PFSI-M + matrix raises T T above the mainly hydrogen-bonded PFSI-H + ionomer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Theoretical study of the bonding of Sc, Y, and La singly charged and dipositive ions to C2H2, C2H4, and C3H6

The interaction of the Sc and Y singly-charged and dipositive ions with C2H2, C2H4, and C3H6 is studied using electronic structure calculations that include high levels of electron correlation. These results are compared with comparable calculations performed previously for La(+) and La(2+). For C2H2 and C2H4, all three metal ions insert into the C-C pi bond, making a three-membered ring. The optimal structures for the MC3H6(+) ions all involve rearrangement to make a four-membered ring. The strength of the metal-ligand bond for the singly charged ions follows the order La greater than Sc equal to about Y. In contrast, the bonds involving the dipositive ions are electrostatic, so that the binding energy increases as the size of the ion decreases, leading to the trend Sc greater than Y greater than La.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1994

Dynamics of three-dimensional plasma clouds with coupling to the background ionosphere

A three-dimensional, time-dependent model with a two-grid system was developed to study the expansion of a plasma cloud in the F region and topside ionosphere. The model maintains an adequate resolution for the released cloud motion and its interaction with the immediate environment, and it includes the effect due to the coupling with the distant part of the ionosphere (i.e., E region). Simulations were performed using realistic background ionospheric density profiles in both the E and F regions. The results show that the cloud coupling to the underlying E region affects the perpendicular cloud motion the most. The distant coupling acts to reduce the perturbation potential and perpendicular velocity and delays or eliminates the striations. These simulation results are consistent with simple analytical approximations. The simulation results also show that the distant coupling has a very small effect on 'localized' phenomena, such as the cloud expansion along the B RIGHT ARROW field and the electrostatic snowplow. The cloud-induced electric potential is attenuated in the lower E region. The electrons flow along the B RIGHT ARROW field, carrying the current to the E region and back to the cloud. The current closure is demonstrated in three dimensions for the first time for such a problem. The perpendicular current flowing through the plasma cloud is closed by the field-aligned electron current and the background perpendicular (mainly Pedersen) current in both the E and F regions. The 'image cloud' formation in t he E region is also clearly demonstrated. The variation of the density change in the 'image cloud' along the B RIGHT ARROW field and the features of the image cloud are shown.

Ma, T.-Z.↗
NASA NTRS1994

A two-dimensional particle-in-cell model of a dusty plasma

Dusty plasmas are present in comets, in the ring systems of the outer planets, and in the interstellar medium. A two-dimensional particle-in-cell (PIC) model of a dusty plasma is presented in this paper. The PIC code is best suited for modeling the plasma-dust interaction for large grains, with diameters of the order of a centimeter. We have modeled the charging process for an individual dust grain and the associated potential pattern in the surrounding plasma. We have also considered the case of a large number of grains in a plasma, with intergrain separations of the order of the Debye length, and have shown that the plasma becomes depleted and the charge on a dust grain is reduced, as other workers in this field have predicted (cf. C. K. Goertz, 1989). We examine the electron and ion distribution functions in the vicinity of a charged grain and demonstrate that the ions near a grain have clearly been accelerated by the electrostatic potential.

Young, B.↗
NASA NTRS2002

Boeing's High Voltage Solar Tile Test Results

Real concerns of spacecraft charging and experience with solar array augmented electrostatic discharge arcs on spacecraft have minimized the use of high voltages on large solar arrays despite numerous vehicle system mass and efficiency advantages. Boeing's solar tile (patent pending) allows high voltage to be generated at the array without the mass and efficiency losses of electronic conversion. Direct drive electric propulsion and higher power payloads (lower spacecraft weight) will benefit from this design. As future power demand grows, spacecraft designers must use higher voltage to minimize transmission loss and power cable mass for very large area arrays. This paper will describe the design and discuss the successful test of Boeing's 500-Volt Solar Tile in NASA Glenn's Tenney chamber in the Space Plasma Interaction Facility. The work was sponsored by NASA's Space Solar Power Exploratory Research and Technology (SERT) Program and will result in updated high voltage solar array design guidelines being published.

Reed, Brian J.↗
DOE OSTI2026

Plasma hydrodynamics from mean force kinetic theory

Mean force kinetic theory is used to evaluate the electrical conductivity, thermal conductivity, electrothermal coefficient, thermoelectric coefficient, and shear viscosity of a two-component plasma. The results are compared with molecular dynamics simulations. These simulations are made possible by assuming a repulsive Coulomb force for all interactions. Good agreement is found for all coefficients up to a Coulomb coupling strength of Γ ≈ 20. This is over 100-times larger than the coupling strength at which traditional theories break down. It is concluded that mean force kinetic theory is a promising framework for extending hydrodynamics to dense plasmas.

Electrical conductivity↗
DOE OSTI2023

Transport and Imaging of Novel Phases of Moiré Quantum Matter

Moiré materials open an entirely new platform for exploring the interplay between band structure, interactions, symmetry and topology. Strong effects of interaction can result from antiferromagnetic correlations as is commonly found in high temperature superconductors. Alternatively, the effects of interactions can be strengthened by reducing the role of kinetic energy as is commonly done in quantum Hall systems. Interestingly, moiré materials are a new class of materials where both types of effects can be present simultaneously, even at zero magnetic field, leading to a plethora of new correlated topological phases. Here we plan to harness the expertise of our groups in synthesis, fabrication, and novel measurement techniques to unravel and elucidate some of the mysteries of moiré materials. Our goal in this proposal has been to deepen our understanding of correlated phases in moiré materials using a variety of experimental tool developed in the PI’s labs. We used thermodynamic probes based on local and global electrostatic sensing to provide direct information on compressibility, entropy, magnetization and topology. Revealing the fundamental principles of correlated topological matter may pave the way towards a new class of materials with superior electronic characteristics with possible application in quantum science, engineering and energy harvesting platforms.

36 MATERIALS SCIENCE↗
NASA NTRS2016

The Heliopause Electrostatic Rapid Transit System (HERTS) Design, Trades, and Analyses Performed in the First Year of a Two Year Investigation

The Heliopause Electrostatic Rapid Transit System (HERTS)1 was one of the seven total Phase II NASA Innovative Advanced Concepts (NIAC) that was down-selected in 2015 for continued funding and research. In Phase I we learned that a spacecraft propelled by an Electric Sail (E-Sail) can travel great astronomical distances, such as to the Heliopause region of the solar system (approx.100 to 120 AU) in approximately one quarter of the time (10 years) versus the time it took the Voyager spacecraft launched in 1977 (36 years). The current work within the Phase II NIAC effort builds upon the work that was done in the Phase I NIAC and is focused on: 1) Testing of plasma interaction with a charged wire in a unique MSFC test chamber, 2) Development of a Particle-in-Cell (PIC) models that are validated in the plasma testing and used to extrapolate to the E-Sail propulsion system design. 3) Further down select of a wire deployment and control approach from those narrowed down in the Phase I effort. This paper will document the findings to date (June, 2016) of the above focused areas.

Wiegmann, Bruce M.↗
NASA NTRS2011

Further Analysis on the Mystery of the Surveyor III Dust Deposits

The Apollo 12 lunar module (LM) landing near the Surveyor 1lI spacecraft at the end of 1969 has remained the primary experimental verification of the predicted physics of plume ejecta effects from a rocket engine interacting with the surface of the moon. This was made possible by the return of the Surveyor 1lI camera housing by the Apollo 12 astronauts, allowing detailed analysis of the composition of dust deposited by the Apollo 12 LM plume. It was soon realized after the initial analysis of the camera housing that the LM plume tended to remove more dust than it had deposited. In the present study, coupons from the camera housing were reexamined by a KSC research team using SEM/EDS and XPS analysis. In addition, plume effects recorded in landing videos from each Apollo mission have been studied for possible clues. Several likely scenarios are proposed to explain the Surveyor III dust observations. These include electrostatic attraction of the dust to the surface of the Surveyor as a result of electrostatic charging of the jet gas exiting the engine nozzle during descent; dust blown by the Apollo 12 LM fly-by while on its descent trajectory; dust ejected from the lunar surface due to gas forced into the soil by the Surveyor 1lI rocket nozzle, based on Darcy's law; and mechanical movement of dust during the Surveyor landing. Even though an absolute answer is not possible based on available data and theory, various computational models are employed to estimate the feasibility of each of these proposed mechanisms. Scenarios are then discussed which combine multiple mechanisms to produce results consistent with observations.

Metzger, Philip↗